3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

C9H13ClF3N3O — CID 103213687

IUPAC3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCCn1c(CCl)nnc1CCOCC(F)(F)F
InChIInChI=1S/C9H13ClF3N3O/c1-2-16-7(14-15-8(16)5-10)3-4-17-6-9(11,12)13/h2-6H2,1H3
InChIKeyZNXZQGWLVTZRIQ-UHFFFAOYSA-N
MW271.67 g/mol
LogP2.16
Rot. Bonds6

About 3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213687) has the molecular formula C9H13ClF3N3O and a molecular weight of 271.67 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213687
Molecular FormulaC9H13ClF3N3O
Molecular Weight271.67 g/mol
Exact Mass271.07
IUPAC Name3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCCn1c(CCl)nnc1CCOCC(F)(F)F
InChIInChI=1S/C9H13ClF3N3O/c1-2-16-7(14-15-8(16)5-10)3-4-17-6-9(11,12)13/h2-6H2,1H3
InChIKeyZNXZQGWLVTZRIQ-UHFFFAOYSA-N
XLogP2.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-Tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 55259354
3-Chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827792
3-Chloro-5-propyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827793
3-Chloro-5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827795
3-Chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827951
5-(Chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole
CID 65617898
4-Propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213654
3-[2-(2,2-Difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213655
4-Ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213662
3-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 103213663
4-Propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213665
3-[2-(2,2-Difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole
CID 103213666

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 103213687) is 3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is CCn1c(CCl)nnc1CCOCC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is ZNXZQGWLVTZRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3O/c1-2-16-7(14-15-8(16)5-10)3-4-17-6-9(11,12)13/h2-6H2,1H3.
What are the key properties of 3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 271.67 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).